carbanide;(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-2-carbonyl)indol-3-one;bis((2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one);methane

C91H59Br12N12O12+3 — CID 158130806

IUPACcarbanide;(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-2-carbonyl)indol-3-one;bis((2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one);methane
SMILESC.C.C[n+]1ccccc1C(=O)N1/C(=C2\C(=O)c3cc(Br)cc(Br)c3N2C(=O)c2cccc[n+]2C)C(=O)c2cc(Br)cc(Br)c21.C[n+]1ccccc1C(=O)N1/C(=C2\C(=O)c3cc(Br)cc(Br)c3N2C(=O)c2ccccn2)C(=O)c2cc(Br)cc(Br)c21.C[n+]1ccccc1C(=O)N1/C(=C2\C(=O)c3cc(Br)cc(Br)c3N2C(=O)c2ccccn2)C(=O)c2cc(Br)cc(Br)c21.[CH3-]
InChIInChI=1S/C30H18Br4N4O4.2C29H15Br4N4O4.2CH4.CH3/c1-35-9-5-3-7-21(35)29(41)37-23-17(11-15(31)13-19(23)33)27(39)25(37)26-28(40)18-12-16(32)14-20(34)24(18)38(26)30(42)22-8-4-6-10-36(22)2;2*1-35-9-5-3-7-21(35)29(41)37-23-17(11-15(31)13-19(23)33)27(39)25(37)24-26(38)16-10-14(30)12-18(32)22(16)36(24)28(40)20-6-2-4-8-34-20;;;/h3-14H,1-2H3;2*2-13H,1H3;2*1H4;1H3/q+2;2*+1;;;-1/b26-25+;2*25-24+;;;
InChIKeySNTOWCZVENBPCQ-RAIHICNJSA-N
MW2471.39 g/mol
LogP20.81
Rot. Bonds6

About carbanide;(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-2-carbonyl)indol-3-one;bis((2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one);methane

carbanide;(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-2-carbonyl)indol-3-one;bis((2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one);methane (PubChem CID 158130806) has the molecular formula C91H59Br12N12O12+3 and a molecular weight of 2471.39 g/mol. Its IUPAC name is carbanide;(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-2-carbonyl)indol-3-one;bis((2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one);methane.

Molecular Properties

Compound Namecarbanide;(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-2-carbonyl)indol-3-one;bis((2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one);methane
PubChem CID158130806
Molecular FormulaC91H59Br12N12O12+3
Molecular Weight2471.39 g/mol
Exact Mass2458.46
IUPAC Namecarbanide;(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-2-carbonyl)indol-3-one;bis((2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one);methane
SMILESC.C.C[n+]1ccccc1C(=O)N1/C(=C2\C(=O)c3cc(Br)cc(Br)c3N2C(=O)c2cccc[n+]2C)C(=O)c2cc(Br)cc(Br)c21.C[n+]1ccccc1C(=O)N1/C(=C2\C(=O)c3cc(Br)cc(Br)c3N2C(=O)c2ccccn2)C(=O)c2cc(Br)cc(Br)c21.C[n+]1ccccc1C(=O)N1/C(=C2\C(=O)c3cc(Br)cc(Br)c3N2C(=O)c2ccccn2)C(=O)c2cc(Br)cc(Br)c21.[CH3-]
InChIInChI=1S/C30H18Br4N4O4.2C29H15Br4N4O4.2CH4.CH3/c1-35-9-5-3-7-21(35)29(41)37-23-17(11-15(31)13-19(23)33)27(39)25(37)26-28(40)18-12-16(32)14-20(34)24(18)38(26)30(42)22-8-4-6-10-36(22)2;2*1-35-9-5-3-7-21(35)29(41)37-23-17(11-15(31)13-19(23)33)27(39)25(37)24-26(38)16-10-14(30)12-18(32)22(16)36(24)28(40)20-6-2-4-8-34-20;;;/h3-14H,1-2H3;2*2-13H,1H3;2*1H4;1H3/q+2;2*+1;;;-1/b26-25+;2*25-24+;;;
InChIKeySNTOWCZVENBPCQ-RAIHICNJSA-N
XLogP20.81
TPSA265.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002471.39
LogP ≤ 520.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_E(44)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze carbanide;(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-2-carbonyl)indol-3-one;bis((2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one);methane with MolForge

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Related Compounds

(2E)-2-(3-oxoindol-1-id-2-ylidene)indol-1-id-3-one;tetrakis(2-pyridin-2-ylpyridine);ruthenium(2+);ruthenium(3+);triperchlorate
CID 139170511
(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-3-carbonyl)indol-3-one
CID 148123310
(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one
CID 153424369
(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-4-carbonyl)indol-3-one
CID 153424370
(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-2-carbonyl)indol-3-one
CID 153424372
(2E)-5,7-dibromo-2-[5,7-dibromo-3-oxo-1-(pyridine-2-carbonyl)indol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one
CID 153424373
(2E)-1-(1-ethylpyridin-1-ium-2-carbonyl)-2-[1-[1-[4-[2-[(2E)-2-[1-(1-ethylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-3-oxoindole-1-carbonyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-2-carbonyl]-3-oxoindol-2-ylidene]indol-3-one
CID 156514985
bis((2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one);(2E)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one
CID 157086280
(2E)-1-(1-ethylpyridin-1-ium-3-carbonyl)-2-[1-(1-ethylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one;(2E)-1-(1-methylpyridin-1-ium-2-carbonyl)-2-[1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]indol-3-one;bis((2E)-1-(1-methylpyridin-1-ium-3-carbonyl)-2-[1-(1-methylpyridin-1-ium-3-carbonyl)-3-oxoindol-2-ylidene]indol-3-one)
CID 157190372
4-[[2-(3-amino-3-oxopropyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-methylbenzamide;4-[(2-benzyl-8-bromo-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-methylbenzamide;tert-butyl 5-[[4-(methylcarbamoyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;N-methyl-4-[[2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzamide;N-methyl-4-(1,2,3,4-tetrahydropyrido[4,3-b]indol-5-ylmethyl)benzamide
CID 157495629
bis((2E)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one);bis((2E)-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one);iodide
CID 157658310
methane;(2E)-1-(1-methylpyridin-1-ium-2-carbonyl)-2-[1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]indol-3-one;(2E)-2-[1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one
CID 158135201

Frequently Asked Questions

What is the IUPAC name of carbanide;(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-2-carbonyl)indol-3-one;bis((2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one);methane?
The IUPAC name of carbanide;(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-2-carbonyl)indol-3-one;bis((2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one);methane (CID 158130806) is carbanide;(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-2-carbonyl)indol-3-one;bis((2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one);methane.
What is the SMILES notation for carbanide;(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-2-carbonyl)indol-3-one;bis((2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one);methane?
The canonical SMILES for carbanide;(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-2-carbonyl)indol-3-one;bis((2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one);methane is C.C.C[n+]1ccccc1C(=O)N1/C(=C2\C(=O)c3cc(Br)cc(Br)c3N2C(=O)c2cccc[n+]2C)C(=O)c2cc(Br)cc(Br)c21.C[n+]1ccccc1C(=O)N1/C(=C2\C(=O)c3cc(Br)cc(Br)c3N2C(=O)c2ccccn2)C(=O)c2cc(Br)cc(Br)c21.C[n+]1ccccc1C(=O)N1/C(=C2\C(=O)c3cc(Br)cc(Br)c3N2C(=O)c2ccccn2)C(=O)c2cc(Br)cc(Br)c21.[CH3-].
What is the InChIKey of carbanide;(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-2-carbonyl)indol-3-one;bis((2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one);methane?
The InChIKey is SNTOWCZVENBPCQ-RAIHICNJSA-N. The full InChI is InChI=1S/C30H18Br4N4O4.2C29H15Br4N4O4.2CH4.CH3/c1-35-9-5-3-7-21(35)29(41)37-23-17(11-15(31)13-19(23)33)27(39)25(37)26-28(40)18-12-16(32)14-20(34)24(18)38(26)30(42)22-8-4-6-10-36(22)2;2*1-35-9-5-3-7-21(35)29(41)37-23-17(11-15(31)13-19(23)33)27(39)25(37)24-26(38)16-10-14(30)12-18(32)22(16)36(24)28(40)20-6-2-4-8-34-20;;;/h3-14H,1-2H3;2*2-13H,1H3;2*1H4;1H3/q+2;2*+1;;;-1/b26-25+;2*25-24+;;;.
What are the key properties of carbanide;(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-2-carbonyl)indol-3-one;bis((2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one);methane?
carbanide;(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-2-carbonyl)indol-3-one;bis((2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one);methane has a molecular weight of 2471.39 g/mol, XLogP of 20.81, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-2-carbonyl)indol-3-one;bis((2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one);methane is sourced from PubChem (CID 158130806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).